#------------------------------------------------------------------------------
#$Date: 2017-07-23 19:46:58 +0200 (dom 23 de jul de 2017) $
#$Revision: 198932 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/52/2015270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015270
loop_
_publ_author_name
'Kenny Stahl'
'Jens E.T. Andersen'
'Stephan Christgau'
_publ_section_title
;
 Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate,
 strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate
 at 120K
;
_journal_coeditor_code           SK1898
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m144
_journal_page_last               m149
_journal_paper_doi               10.1107/S0108270106005464
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sr (C3 H2 O4) (H2 O)1.5]'
_chemical_formula_moiety         'Sr 2+, C3 H2 O4 2-, 1.5(H2 O)'
_chemical_formula_sum            'C3 H5 O5.5 Sr'
_chemical_formula_weight         216.69
_chemical_name_common            'Strontium malonate sesquihydrate'
_chemical_name_systematic
;
Poly[μ-aqua-diaquadi-μ-malonato-distrontium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3345(9)
_cell_length_b                   7.3458(5)
_cell_length_c                   11.5075(7)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.97
_cell_volume                     1160.55(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scan, frame data integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7363
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.248
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.485
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+0.6829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                1630
_reflns_number_total             1708
_reflns_threshold_expression     I>2σ(I)
_cod_depositor_comments
;

2017-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H10 O11 Sr2'
_cod_original_formula_weight         433.38
_cod_original_formula_moiety         '2Sr 2+, 2C3 H2 O4 2-, 3H2 O'
_cod_original_formula_iupac          '[Sr2 (C3 H2 O4)2 (H2 O)3]'
_cod_original_formula_units_Z            4
_cod_data_source_file            sk1898.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015270
_cod_database_fobs_code          2015270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Sr Sr1 0.587276(8) 0.183425(15) 0.420747(9) 0.00682(6) Uani d . 1
O O5 0.5000 -0.06214(19) 0.2500 0.0107(2) Uani d SD 1
H H5 0.5347(14) -0.132(2) 0.2248(18) 0.016 Uiso d D 1
O O6 0.55766(7) 0.53002(14) 0.39529(9) 0.01319(19) Uani d D 1
H H6A 0.5016(11) 0.551(3) 0.3629(17) 0.020 Uiso d D 1
H H6B 0.5791(14) 0.617(3) 0.4375(17) 0.020 Uiso d D 1
O O1 0.59628(7) 0.26538(14) 0.20622(8) 0.01000(18) Uani d . 1
O O2 0.59520(7) 0.12878(14) 0.03327(8) 0.01064(18) Uani d . 1
O O3 0.88290(7) 0.24146(14) 0.35119(8) 0.01177(18) Uani d . 1
O O4 0.75451(7) 0.12301(15) 0.39481(9) 0.01383(19) Uani d . 1
C C1 0.63950(10) 0.18388(15) 0.13999(12) 0.0077(2) Uani d . 1
C C2 0.74886(9) 0.15711(18) 0.18314(12) 0.0099(2) Uani d . 1
H H2A 0.7785 0.2449 0.1417 0.012 Uiso calc R 1
H H2B 0.7634 0.0369 0.1581 0.012 Uiso calc R 1
C C3 0.79744(10) 0.17521(16) 0.31886(12) 0.0089(2) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 0.00625(8) 0.00896(8) 0.00554(8) 0.00000(3) 0.00218(5) 0.00040(3)
O5 0.0113(6) 0.0106(6) 0.0112(6) 0.000 0.0051(5) 0.000
O6 0.0093(4) 0.0128(5) 0.0160(4) -0.0008(4) 0.0013(4) -0.0037(4)
O1 0.0095(4) 0.0130(4) 0.0084(4) 0.0018(3) 0.0039(3) 0.0006(3)
O2 0.0112(4) 0.0117(4) 0.0076(4) 0.0001(3) 0.0005(3) -0.0013(3)
O3 0.0088(4) 0.0161(5) 0.0098(4) -0.0022(4) 0.0017(3) -0.0016(4)
O4 0.0089(4) 0.0225(5) 0.0107(4) 0.0022(4) 0.0038(3) 0.0042(4)
C1 0.0071(5) 0.0077(6) 0.0080(5) -0.0011(4) 0.0018(5) 0.0016(4)
C2 0.0068(5) 0.0150(6) 0.0084(5) 0.0005(4) 0.0027(4) -0.0014(4)
C3 0.0082(6) 0.0094(6) 0.0092(6) 0.0021(4) 0.0023(5) -0.0007(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
H6A O6 H6B 107(2) no
O1 C1 O2 122.46(12) no
O1 C1 C2 120.31(11) no
O2 C1 C2 117.14(11) no
C1 C2 C3 116.75(10) no
C1 C2 H2A 108.1 no
C3 C2 H2A 108.1 no
C1 C2 H2B 108.1 no
C3 C2 H2B 108.1 no
H2A C2 H2B 107.3 no
O4 C3 O3 122.25(12) no
O4 C3 C2 120.85(12) no
O3 C3 C2 116.88(11) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O4 . 2.5386(10) yes
Sr1 O1 . 2.5801(9) yes
Sr1 O6 . 2.5839(10) yes
Sr1 O3 7_656 2.5942(9) yes
Sr1 O2 6_556 2.6201(10) yes
Sr1 O1 2_655 2.6850(10) yes
Sr1 O5 . 2.6956(9) yes
Sr1 O2 2_655 2.8423(10) yes
Sr1 O4 7_656 2.9836(11) yes
O5 H5 . 0.824(14) no
O6 H6A . 0.797(15) no
O6 H6B . 0.805(15) no
O1 C1 . 1.2627(15) no
O2 C1 . 1.2754(16) no
O3 C3 . 1.2704(16) no
O4 C3 . 1.2644(16) no
C1 C2 . 1.5149(18) no
C2 C3 . 1.5219(18) no
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5 O3 4_645 0.824(14) 1.902(14) 2.7165(12) 169.7(19) yes
O6 H6A O3 3_455 0.797(15) 2.179(17) 2.8662(14) 144.6(19) yes
O6 H6B O2 6_566 0.805(15) 2.150(16) 2.9328(14) 164.2(19) yes
